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PUBCHEM-ZINC05985225

 MMsINC code: MMs03477613
Type: Ionized
Formula: C17H19N2O2+
SMILES:   O1c2c(OC1)cc1c(c2)C([NH2+]CC1)c1ncc(cc1)CC
InChI:   InChI=1/C17H18N2O2/c1-2-11-3-4-14(19-9-11)17-13-8-16-15(20-10-21-16)7-12(13)5-6-18-17/h3-4,7-9,17-18H,2,5-6,10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.351 g/mol  logS: -2.57833  SlogP: 1.67704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123434  Sterimol/B1: 2.41507  Sterimol/B2: 4.24113  Sterimol/B3: 5.11199
  Sterimol/B4: 7.18846  Sterimol/L: 13.6997 
 
 Surface and Volume Properties
  Accessible surface: 524.368  Positive charged surface: 395.135  Negative charged surface: 129.234  Volume: 279
  Hydrophobic surface: 409.736  Hydrophilic surface: 114.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03477612
PUBCHEM-ZINC05985225